2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

C18H16F3N3O6S — CID 171705762

IUPAC2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3N3O6S/c1-10(16(25)23-12-4-6-13(7-5-12)24(27)28)22-17(26)14-8-3-11(18(19,20)21)9-15(14)31(2,29)30/h3-10H,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1
InChIKeyPRVBDCCNXZPEMY-JTQLQIEISA-N
MW459.40 g/mol
LogP2.77
Rot. Bonds6

About 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide

2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 171705762) has the molecular formula C18H16F3N3O6S and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID171705762
Molecular FormulaC18H16F3N3O6S
Molecular Weight459.40 g/mol
Exact Mass459.07
IUPAC Name2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3N3O6S/c1-10(16(25)23-12-4-6-13(7-5-12)24(27)28)22-17(26)14-8-3-11(18(19,20)21)9-15(14)31(2,29)30/h3-10H,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1
InChIKeyPRVBDCCNXZPEMY-JTQLQIEISA-N
XLogP2.77
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-tert-butylphenyl)-2-(4-nitrophenyl)sulfonylpropanamide
CID 8569521
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 60582964
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-5-nitrobenzamide
CID 62059014
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 171705762) is 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is PRVBDCCNXZPEMY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F3N3O6S/c1-10(16(25)23-12-4-6-13(7-5-12)24(27)28)22-17(26)14-8-3-11(18(19,20)21)9-15(14)31(2,29)30/h3-10H,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1.
What are the key properties of 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 459.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171705762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).